2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile

C21H16N4O3S — CID 42618288

IUPAC2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIInChI=1S/C21H16N4O3S/c22-12-16(13-23)20-18-11-17(29(27,28)24-9-4-10-24)7-8-19(18)25(21(20)26)14-15-5-2-1-3-6-15/h1-3,5-8,11H,4,9-10,14H2
InChIKeyZPKCBEFUDFBHGK-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.43
Rot. Bonds4

About 2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile

2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile (PubChem CID 42618288) has the molecular formula C21H16N4O3S and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile
PubChem CID42618288
Molecular FormulaC21H16N4O3S
Molecular Weight404.45 g/mol
Exact Mass404.09
IUPAC Name2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21
InChIInChI=1S/C21H16N4O3S/c22-12-16(13-23)20-18-11-17(29(27,28)24-9-4-10-24)7-8-19(18)25(21(20)26)14-15-5-2-1-3-6-15/h1-3,5-8,11H,4,9-10,14H2
InChIKeyZPKCBEFUDFBHGK-UHFFFAOYSA-N
XLogP2.43
TPSA105.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile (CID 42618288) is 2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile is N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccc(S(=O)(=O)N3CCC3)cc21.
What is the InChIKey of 2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile?
The InChIKey is ZPKCBEFUDFBHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3S/c22-12-16(13-23)20-18-11-17(29(27,28)24-9-4-10-24)7-8-19(18)25(21(20)26)14-15-5-2-1-3-6-15/h1-3,5-8,11H,4,9-10,14H2.
What are the key properties of 2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile?
2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile has a molecular weight of 404.45 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-1-ylsulfonyl)-1-benzyl-2-oxoindol-3-ylidene]propanedinitrile is sourced from PubChem (CID 42618288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).